Re: [AMBER] AMBER Question: Setting box angle in tleap

From: David A Case <>
Date: Wed, 5 Nov 2014 07:00:44 -0500

On Wed, Nov 05, 2014, 曲 薇 wrote:

> I would like to asked about how can I specify the box
> angle when I want to minimize the job ?

The ChBox program can do this. Just type "ChBox" with no arguments, and it
will give you a prompt about its inputs.

(Or, you can edit the final line of the "inpcrd" file that tleap produces,
and change the angles from 90.00 to whatever they should be. This is all
that ChBox is doing.)

...good luck...dac

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Received on Wed Nov 05 2014 - 04:30:02 PST
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